Automated versus Chemically Intuitive Deconvolution of Density Functional Theory (DFT)-Based Gas-Phase Errors in Nitrogen Compounds
Journal Article
·
· Industrial and Engineering Chemistry Research
- Escuela de Ciencias Aplicadas e Ingeniería, Universidad EAFIT, Carrera 49 # 7 sur 50, 050022, Medellín, Colombia
- Department of Materials Science and Chemical Physics & Institute of Theoretical and Computational Chemistry, University of Barcelona, Martí i Franquès 1, 08028 Barcelona, Spain; Nano-Bio Spectroscopy Group and European Theoretical Spectroscopy Facility (ETSF), Department of Polymers and Advanced Materials: Physics, Chemistry and Technology, University of the Basque Country UPV/EHU, Avenida Tolosa 72, 20018 San Sebastián, Spain; IKERBASQUE, Basque Foundation for Science, Plaza de Euskadi 5, 48009 Bilbao, Spain
Not provided.
- Research Organization:
- Brookhaven National Laboratory (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- SC0012704
- OSTI ID:
- 1981846
- Journal Information:
- Industrial and Engineering Chemistry Research, Vol. 61, Issue 36; ISSN 0888-5885
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
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